CID 176749047

C38H36F2IrNO3- — CID 176749047

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.FC(F)=c1ccc2c3oc4c(-c5ccccn5)[c-]ccc4c3cc3cccc1c32.[Ir]
InChIInChI=1S/C25H12F2NO.C13H24O2.Ir/c26-25(27)17-10-11-19-22-14(5-3-6-15(17)22)13-20-16-7-4-8-18(23(16)29-24(19)20)21-9-1-2-12-28-21;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-7,9-13H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyIXKBPEAGUUHMMJ-DZTQYQPZSA-N
MW784.92 g/mol
LogP10.35
Rot. Bonds8

About CID 176749047

CID 176749047 (PubChem CID 176749047) has the molecular formula C38H36F2IrNO3- and a molecular weight of 784.92 g/mol.

Molecular Properties

Compound NameCID 176749047
PubChem CID176749047
Molecular FormulaC38H36F2IrNO3-
Molecular Weight784.92 g/mol
Exact Mass785.23
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.FC(F)=c1ccc2c3oc4c(-c5ccccn5)[c-]ccc4c3cc3cccc1c32.[Ir]
InChIInChI=1S/C25H12F2NO.C13H24O2.Ir/c26-25(27)17-10-11-19-22-14(5-3-6-15(17)22)13-20-16-7-4-8-18(23(16)29-24(19)20)21-9-1-2-12-28-21;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-7,9-13H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyIXKBPEAGUUHMMJ-DZTQYQPZSA-N
XLogP10.35
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.92
LogP ≤ 510.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3H-dibenzofuran-3-id-4-yl)-4-methanidylbenzo[f]quinolin-4-ium;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156677649
bis((Z)-3,7-diethyl-6-hydroxynon-5-en-4-one);platinum;6-propan-2-yl-2-[6-(6-propan-2-ylquinolin-2-yl)-3,7-dihydrodibenzofuran-3,7-diid-4-yl]quinoline
CID 171419703
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)isoquinoline
CID 170518826
2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168830011
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-methyl-8-(2-methylthieno[3,2-b]pyridin-5-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 168828905
4-tert-butyl-2-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170518831
CID 164814440
CID 164814440
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-methyl-8-(2-methylthieno[3,2-c]pyridin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 168829000
CID 165170297
CID 165170297
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;10-[4-[6-phenyl-3-(trideuteriomethyl)naphthalen-2-yl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]quinolin-9-ide
CID 176779339
CID 164815126
CID 164815126
8-[2-(1,1-dideuterio-2,2-dimethylpropyl)thieno[2,3-c]pyridin-7-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168828954

Frequently Asked Questions

What is the IUPAC name of CID 176749047?
The IUPAC name of CID 176749047 (CID 176749047) is not available.
What is the SMILES notation for CID 176749047?
The canonical SMILES for CID 176749047 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.FC(F)=c1ccc2c3oc4c(-c5ccccn5)[c-]ccc4c3cc3cccc1c32.[Ir].
What is the InChIKey of CID 176749047?
The InChIKey is IXKBPEAGUUHMMJ-DZTQYQPZSA-N. The full InChI is InChI=1S/C25H12F2NO.C13H24O2.Ir/c26-25(27)17-10-11-19-22-14(5-3-6-15(17)22)13-20-16-7-4-8-18(23(16)29-24(19)20)21-9-1-2-12-28-21;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-7,9-13H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 176749047?
CID 176749047 has a molecular weight of 784.92 g/mol, XLogP of 10.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176749047 is sourced from PubChem (CID 176749047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).